cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate

C28H33N3O5 — CID 59454074

IUPACcis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate
SMILESCCCC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H]1CCC[C@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C28H33N3O5/c1-2-3-14-24(30-26(33)17-16-21-12-7-8-18-29-21)27(34)31-23-15-9-13-22(23)28(35)36-19-25(32)20-10-5-4-6-11-20/h4-8,10-12,16-18,22-24H,2-3,9,13-15,19H2,1H3,(H,30,33)(H,31,34)/b17-16+/t22-,23+,24+/m1/s1
InChIKeyGSTHWAWGLLUBEN-QAYXJGBGSA-N
MW491.59 g/mol
LogP3.48
Rot. Bonds12

About cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate

cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 59454074) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate
PubChem CID59454074
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Namecis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate
SMILESCCCC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H]1CCC[C@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C28H33N3O5/c1-2-3-14-24(30-26(33)17-16-21-12-7-8-18-29-21)27(34)31-23-15-9-13-22(23)28(35)36-19-25(32)20-10-5-4-6-11-20/h4-8,10-12,16-18,22-24H,2-3,9,13-15,19H2,1H3,(H,30,33)(H,31,34)/b17-16+/t22-,23+,24+/m1/s1
InChIKeyGSTHWAWGLLUBEN-QAYXJGBGSA-N
XLogP3.48
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-phenacyl (1R,2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)hexanoyl]amino]cyclopentane-1-carboxylate
CID 59453968
cis-(1R,2S)-2-[[(2S)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59454117
cis-phenacyl (1R,2S)-2-[[(2S)-5-amino-2-[(4-chlorophenyl)methylamino]pentanoyl]amino]cyclopentane-1-carboxylate
CID 145488452
cis-methyl (1R,2S)-2-[[(2S)-2-[(3-methoxybenzoyl)amino]hexanoyl]amino]cyclopentane-1-carboxylate
CID 59453905
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-3-methoxybenzamide
CID 59454084
cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453841
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453871
N-[(2S)-1-[[(2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453796
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453915
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
N-(dicyclopropylmethyl)-3-pyridin-2-ylprop-2-enamide
CID 71890538

Frequently Asked Questions

What is the IUPAC name of cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate (CID 59454074) is cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate is CCCC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H]1CCC[C@H]1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is GSTHWAWGLLUBEN-QAYXJGBGSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-2-3-14-24(30-26(33)17-16-21-12-7-8-18-29-21)27(34)31-23-15-9-13-22(23)28(35)36-19-25(32)20-10-5-4-6-11-20/h4-8,10-12,16-18,22-24H,2-3,9,13-15,19H2,1H3,(H,30,33)(H,31,34)/b17-16+/t22-,23+,24+/m1/s1.
What are the key properties of cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate?
cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-phenacyl (1R,2S)-2-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]hexanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 59454074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).